N6-Benzoyl-5′-O-(4,4′-dimethoxytrityl)-2′-deoxyadenosine - ≥99% , CAS No.64325-78-6

CAS: 64325-78-6 Cat. No.: B119470 Molecular Weight: 657.71 Beilstein Registry Number: 602310 EC Number: 264-776-4

GRADE & PURITY ≥99%

Synonyms

5'-O-DMT-N6-Benzoyl-2'-Deoxyadenosine | HY-W013077 | N6-Benzoyl-5'-O-(4,4'-dimethoxytrityl)-2'-deoxyadenosine | Adenosine, N-benzoyl-5'-O-(bis(4-methoxyphenyl)phenylmethyl)-2'-deoxy- | BP-58856 | SCHEMBL3824084 | AKOS015839047 | Adenosine, N-benzoyl-5'-O-

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

5'-O-DMT-N6-Benzoyl-2'-Deoxyadenosine | HY-W013077 | N6-Benzoyl-5'-O-(4, 4'-dimethoxytrityl)-2'-deoxyadenosine | Adenosine, N-benzoyl-5'-O-(bis(4-methoxyphenyl)phenylmethyl)-2'-deoxy- | BP-58856 | SCHEMBL3824084 | AKOS015839047 | Adenosine, N-benzoyl-5'-O-

Specifications & Purity

≥99%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OCC4C(CC(O4)N5C=NC6=C(N=CN=C65)NC(=O)C7=CC=CC=C7)O
• IUPAC Name: N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
• InChIKey: LPICNYATEWGYHI-WIHCDAFUSA-N
• INCHI: 1S/C38H35N5O6/c1-46-29-17-13-27(14-18-29)38(26-11-7-4-8-12-26,28-15-19-30(47-2)20-16-28)48-22-32-31(44)21-33(49-32)43-24-41-34-35(39-23-40-36(34)43)42-37(45)25-9-5-3-6-10-25/h3-20,23-24,31-33,44H,21-22H2,1-2H3,(H,39,40,42,45)/t31-,32+,33+/m0/s1
• Isomeric SMILES: COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@H]4[C@H](C[C@@H](O4)N5C=NC6=C(N=CN=C65)NC(=O)C7=CC=CC=C7)O
• WGK Germany: 3
• Molecular Weight: 657.71
• Beilstein: 602310
• Reaxy-Rn: 62392324
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=62392324&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Triphenyl compounds

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Triphenyl compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triphenyl compounds
• Alternative Parents: Purine 2'-deoxyribonucleosides Benzamides Benzylethers Purines and purine derivatives Anisoles Benzoyl derivatives Methoxybenzenes Phenoxy compounds Alkyl aryl ethers N-substituted imidazoles Imidolactams Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Tetrahydrofurans Secondary carboxylic acid amides Secondary alcohols Azacyclic compounds Dialkyl ethers Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triphenyl compound - Purine 2'-deoxyribonucleoside - Purine nucleoside - Purine - Imidazopyrimidine - Benzamide - Benzylether - Benzoic acid or derivatives - Phenol ether - Phenoxy compound - Anisole - Methoxybenzene - Benzoyl - Alkyl aryl ether - Pyrimidine - Imidolactam - Monocyclic benzene moiety - N-substituted imidazole - Tetrahydrofuran - Imidazole - Azole - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Ether - Dialkyl ether - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Oxacycle - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl moiety.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Clear Colorless to Faint Yellow Solution at 250 mg Plus 5 ml CHCL3
• Sensitivity: Hygroscopic
• Specific Rotation[α]: -9.0 to -12.0°(C=1, MeOH)
• Melt Point(°C): 94°C
• Molecular Weight: 657.700 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 11
• Exact Mass: 657.259 Da
• Monoisotopic Mass: 657.259 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 49
• Formal Charge: 0
• Complexity: 1020.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1